Hydroxyl improving the activity, selectivity and stability of supported Ni single atoms for selective semi-hydrogenation.

ABSTRACT: Atomically dispersed metal catalysts with high atomic utilization and selectivity have been widely studied for acetylene semi-hydrogenation in excess ethylene among others. Further improvements of activity and selectivity, in addition to stability and loading, remain elusive due to competitive adsorption and desorption between reactants and products, hydrogen activation, partial hydrogenation etc. on limited site available. Herein, comprehensive density functional theory calculations have been used to explore the new strategy by introducing an appropriate ligand to stabilize the active single atom, improving the activity and selectivity on oxide supports. We find that the hydroxyl group can stabilize Ni single atoms significantly by forming Ni₁(OH)₂ complexes o

SUBMITTER: Jian M 

PROVIDER: S-EPMC8336451 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature